4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid

C15H19N3O2 — CID 65347777

IUPAC4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid
SMILESCc1c(C(C)NCc2ccc(C(=O)O)cc2)cnn1C
InChIInChI=1S/C15H19N3O2/c1-10(14-9-17-18(3)11(14)2)16-8-12-4-6-13(7-5-12)15(19)20/h4-7,9-10,16H,8H2,1-3H3,(H,19,20)
InChIKeyGHZDKQRIZITJFM-UHFFFAOYSA-N
MW273.34 g/mol
LogP2.28
Rot. Bonds5

About 4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid

4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid (PubChem CID 65347777) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid
PubChem CID65347777
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid
SMILESCc1c(C(C)NCc2ccc(C(=O)O)cc2)cnn1C
InChIInChI=1S/C15H19N3O2/c1-10(14-9-17-18(3)11(14)2)16-8-12-4-6-13(7-5-12)15(19)20/h4-7,9-10,16H,8H2,1-3H3,(H,19,20)
InChIKeyGHZDKQRIZITJFM-UHFFFAOYSA-N
XLogP2.28
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(1,5-dimethylpyrazol-4-yl)ethylamino]propanoic acid
CID 155858515
4-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]benzoic acid
CID 19624595
N-[(3-chloro-4-fluorophenyl)methyl]-1-(1,5-dimethylpyrazol-4-yl)ethanamine
CID 81146308
1-(1,5-dimethylpyrazol-4-yl)-N-[(3-iodophenyl)methyl]ethanamine
CID 114282803
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid
CID 62217801
4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]-2,6-dimethoxyphenol
CID 19625137
1-(1,5-dimethylpyrazol-4-yl)-N-[(5-methyl-2-pyridinyl)methyl]ethanamine
CID 80708616
3-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzonitrile
CID 43435446
N-(4-fluorophenyl)-4-[[[(1S)-1-(5-methyl-1-propan-2-ylpyrazol-4-yl)ethyl]amino]methyl]benzamide
CID 124862543
1-(1,5-dimethylpyrazol-4-yl)-N-(pyridin-2-ylmethyl)ethanamine
CID 19626634
1-(1,5-dimethylpyrazol-4-yl)-N-(1H-pyrazol-5-ylmethyl)ethanamine
CID 19625587
4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62216414

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid (CID 65347777) is 4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid is Cc1c(C(C)NCc2ccc(C(=O)O)cc2)cnn1C.
What is the InChIKey of 4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid?
The InChIKey is GHZDKQRIZITJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10(14-9-17-18(3)11(14)2)16-8-12-4-6-13(7-5-12)15(19)20/h4-7,9-10,16H,8H2,1-3H3,(H,19,20).
What are the key properties of 4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid?
4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid has a molecular weight of 273.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 65347777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).